Project name: msort

Status: done

Started: 2026-03-26 05:58:44
Settings
Chain sequence(s) A: RRGAPAEDQDCGRLPDFIAKLTNNTHQHVFDDLSGSVSLSWVGDSTGVILVLTTFQVPLVIVSFGQSKLYRSEDYGKNFKDITNLINNTFIRTEFGMAIGPENSGKVILTAEVSGGSRGGRVFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGEKWEEIHKAVCLAKWGPNNIIFFTTHVNGSCKADLGALELWRTSDLGKTFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANEDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSTLSEDNSIQSMITFDQGGRWEHLRKPENSKCDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWAKMLEGPHYYTILDSGGIIVAIEHSNRPINVIKFSTDEGQCWQSYVFTQEPIYFTGLASEPGARSMNISIWGFTESFITRQWVSYTVDFKDILERNCEEDDYTTWLAHSTDPGDYKDGCILGYKEQFLRLRKSSVCQNGRDYVVAKQPSVCPCSLEDFLCDFGYFRPENASECVEQPELKGHELEFCLYGKEEHLTTNGYRKIPGDKCQGGMNPAREVKDLKKKCTSNFLNPTKQNSKSNS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:33)
Show buried residues

Minimal score value
-4.0592
Maximal score value
3.7447
Average score
-0.7201
Total score value
-490.363

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 R A -2.8584
2 R A -2.9841
3 G A -1.8891
4 A A -1.2424
5 P A -1.2375
6 A A -1.6513
7 E A -3.2612
8 D A -3.7039
9 Q A -3.4182
10 D A -3.2826
11 C A -2.2780
12 G A -1.7866
13 R A -2.3283
14 L A -0.9872
15 P A -1.3183
16 D A -1.6084
17 F A -0.4972
18 I A 0.9352
19 A A -0.3814
20 K A -1.2706
21 L A 0.0000
22 T A -0.2817
23 N A -1.3944
24 N A 0.0000
25 T A -0.9433
26 H A -1.4503
27 Q A -1.4846
28 H A -1.0619
29 V A -0.2781
30 F A 0.0000
31 D A -2.9131
32 D A -3.0066
33 L A 0.0000
34 S A -1.4422
35 G A -0.6267
36 S A -0.1330
37 V A 0.4446
38 S A 0.3745
39 L A 0.5851
40 S A 0.3318
41 W A 0.0944
42 V A 0.0000
43 G A -1.5889
44 D A -2.0874
45 S A -1.1320
46 T A -1.0562
47 G A 0.0000
48 V A 0.0000
49 I A 0.0000
50 L A 0.0000
51 V A 0.0000
52 L A 0.0000
53 T A 0.0000
54 T A 0.0000
55 F A 0.0416
56 Q A -0.2559
57 V A 1.0012
58 P A 1.4379
59 L A 2.9594
60 V A 3.4434
61 I A 3.7447
62 V A 3.0733
63 S A 1.8646
64 F A 2.2419
65 G A 0.3062
66 Q A -0.7230
67 S A 0.0000
68 K A -1.4026
69 L A 0.0000
70 Y A 0.0000
71 R A -1.6262
72 S A 0.0000
73 E A -2.6269
74 D A -1.6839
75 Y A -0.8537
76 G A 0.0000
77 K A -1.5794
78 N A -2.3151
79 F A -1.8256
80 K A -2.5389
81 D A -1.9950
82 I A 0.0000
83 T A 0.0000
84 N A -2.1014
85 L A -1.1947
86 I A 0.0000
87 N A -2.0995
88 N A -2.3767
89 T A -1.5676
90 F A -0.7114
91 I A 0.0000
92 R A -1.2080
93 T A -1.1775
94 E A -1.9486
95 F A 0.0000
96 G A -0.7742
97 M A -0.1218
98 A A 0.1525
99 I A 0.2185
100 G A 0.0000
101 P A -1.4328
102 E A -2.6930
103 N A -2.4722
104 S A -1.4868
105 G A 0.0000
106 K A 0.0000
107 V A 0.0000
108 I A 0.0000
109 L A 0.0000
110 T A 0.0000
111 A A 0.0000
112 E A -1.3653
113 V A -1.0744
114 S A -0.9067
115 G A -1.1396
116 G A -1.2143
117 S A -1.5900
118 R A -2.3479
119 G A 0.0000
120 G A 0.0000
121 R A -1.4730
122 V A 0.0000
123 F A 0.0000
124 R A 0.0000
125 S A 0.0000
126 S A -0.5905
127 D A -1.2175
128 F A -0.9307
129 A A 0.0000
130 K A -2.2902
131 N A -1.5519
132 F A -0.3553
133 V A 0.8022
134 Q A -0.3823
135 T A -1.0310
136 D A -1.9643
137 L A 0.0000
138 P A -1.5180
139 F A 0.0000
140 H A -0.9128
141 P A 0.0000
142 L A 0.5777
143 T A 0.0458
144 Q A -0.7420
145 M A 0.0000
146 M A 0.1350
147 Y A -0.2216
148 S A 0.0000
149 P A -1.4408
150 Q A -2.0023
151 N A -1.6773
152 S A -1.3750
153 D A -1.6878
154 Y A -1.1634
155 L A 0.0000
156 L A 0.0000
157 A A 0.0000
158 L A 0.0000
159 S A 0.0000
160 T A -0.6347
161 E A -2.1138
162 N A -1.3605
163 G A 0.0000
164 L A 0.0000
165 W A -1.0802
166 V A 0.0000
167 S A 0.0000
168 K A -2.8484
169 N A -2.3128
170 F A 0.0000
171 G A 0.0000
172 E A -2.5486
173 K A -3.2390
174 W A -2.3694
175 E A -2.5608
176 E A -1.6485
177 I A -1.1786
178 H A -1.2541
179 K A -2.0604
180 A A -1.1607
181 V A 0.0000
182 C A -0.1303
183 L A 0.3751
184 A A 0.0000
185 K A -0.3822
186 W A 0.0000
187 G A 0.0000
188 P A -1.3927
189 N A -1.9514
190 N A -1.3460
191 I A 0.0000
192 I A 0.0000
193 F A 0.0000
194 F A 0.0000
195 T A 0.0000
196 T A 0.0000
197 H A -0.2949
198 V A 0.4341
199 N A -0.8144
200 G A -0.9319
201 S A -0.8023
202 C A -0.5731
203 K A -1.5081
204 A A -0.7872
205 D A 0.0000
206 L A -0.0817
207 G A 0.0000
208 A A 0.1387
209 L A 0.0000
210 E A 0.4083
211 L A 0.0000
212 W A -0.0154
213 R A -0.7541
214 T A 0.0000
215 S A -1.0406
216 D A -1.0544
217 L A -0.9440
218 G A -1.1470
219 K A -1.6933
220 T A -0.9682
221 F A -0.4442
222 K A -1.1355
223 T A -0.4068
224 I A 0.0000
225 G A 0.2114
226 V A 1.3179
227 K A -0.0892
228 I A 0.0000
229 Y A 0.1516
230 S A 0.0591
231 F A 0.0000
232 G A 0.2122
233 L A 0.0643
234 G A 0.0000
235 G A -1.9671
236 R A -2.5574
237 F A 0.0000
238 L A 0.0000
239 F A 0.0000
240 A A 0.0000
241 S A 0.0000
242 V A 0.1691
243 M A -0.7398
244 A A -1.9258
245 D A -3.1298
246 K A -3.3703
247 D A -3.0102
248 T A -1.6336
249 T A -1.3704
250 R A 0.0000
251 R A 0.0000
252 I A 0.0000
253 H A -0.0664
254 V A 0.0000
255 S A 0.0000
256 T A -1.1778
257 D A -1.5024
258 Q A -1.3155
259 G A 0.0000
260 D A -2.2295
261 T A -1.0550
262 W A -0.4616
263 S A -0.1257
264 M A 0.0485
265 A A 0.0000
266 Q A 0.0000
267 L A 0.0000
268 P A -0.4046
269 S A -0.2152
270 V A 0.0000
271 G A -1.3470
272 Q A -1.6048
273 E A -2.6637
274 Q A 0.0000
275 F A 0.0000
276 Y A 0.2201
277 S A 0.3852
278 I A 0.8975
279 L A 0.5436
280 A A 0.1006
281 A A -0.7769
282 N A -2.1449
283 E A -3.2643
284 D A -2.6630
285 M A 0.0000
286 V A 0.0000
287 F A 0.0000
288 M A 0.0000
289 H A 0.0000
290 V A 0.0000
291 D A 0.0000
292 E A -1.4568
293 P A -1.4886
294 G A -1.8575
295 D A -2.4188
296 T A -1.2067
297 G A -0.8108
298 F A -0.5973
299 G A 0.0000
300 T A 0.0000
301 I A 0.0000
302 F A 0.0000
303 T A 0.0000
304 S A 0.0000
305 D A 0.0000
306 D A -2.3546
307 R A -1.6898
308 G A 0.0000
309 I A 0.0000
310 V A 0.0000
311 Y A 0.0000
312 S A -0.7919
313 K A -2.0113
314 S A -1.5873
315 L A 0.0000
316 D A -1.8583
317 R A -1.4062
318 H A 0.0000
319 L A 0.0000
320 Y A -0.1883
321 T A -0.5069
322 T A -0.8521
323 T A -0.6523
324 G A -0.6968
325 G A -0.6684
326 E A -0.7613
327 T A -0.2209
328 D A 0.0000
329 F A 0.0581
330 T A -0.2117
331 N A -0.6712
332 V A 0.0000
333 T A -0.5005
334 S A 0.0000
335 L A 0.0000
336 R A -0.4920
337 G A -0.4246
338 V A 0.0000
339 Y A 0.0000
340 I A 0.0000
341 T A 0.0000
342 S A 0.0000
343 T A -0.6144
344 L A -1.2332
345 S A -2.1106
346 E A -3.1358
347 D A -3.2403
348 N A -2.6692
349 S A -1.4981
350 I A -0.6285
351 Q A -0.3553
352 S A 0.0000
353 M A -0.8213
354 I A 0.0000
355 T A 0.0000
356 F A 0.0000
357 D A -0.7574
358 Q A 0.0000
359 G A 0.0000
360 G A -1.8089
361 R A -2.3980
362 W A -1.7711
363 E A -2.4758
364 H A -1.9826
365 L A 0.0000
366 R A -2.8392
367 K A -2.7719
368 P A 0.0000
369 E A -3.1956
370 N A -2.7645
371 S A -2.5097
372 K A -3.2675
373 C A 0.0000
374 D A -1.5784
375 A A -0.9727
376 T A -0.7443
377 A A -2.4743
378 K A -3.0347
379 N A -3.4595
380 K A -4.0592
381 N A -3.8507
382 E A -3.9180
383 C A -2.7896
384 S A -1.6917
385 L A 0.0000
386 H A 0.0000
387 I A 0.0000
388 H A 0.0000
389 A A 0.0000
390 S A -0.0608
391 Y A -0.3163
392 S A 0.0000
393 I A -0.2433
394 S A -0.8635
395 Q A -1.6096
396 K A -1.8260
397 L A -0.1447
398 N A -0.0958
399 V A 0.0000
400 P A -0.2654
401 M A 0.2803
402 A A 0.3236
403 P A 0.0545
404 L A 0.1355
405 S A -0.2297
406 E A -0.5860
407 P A -0.5140
408 N A -0.0790
409 A A 0.0000
410 V A 0.0000
411 G A 0.0000
412 I A 0.0000
413 V A 0.0000
414 I A 0.0000
415 A A 0.0000
416 H A 0.0000
417 G A 0.0000
418 S A 0.0000
419 V A 0.0000
420 G A 0.0000
421 D A -1.4086
422 A A 0.0000
423 I A 0.6299
424 S A 0.0000
425 V A 2.1615
426 M A 2.1866
427 V A 2.0351
428 P A 0.0000
429 D A -0.7961
430 V A 0.0000
431 Y A 0.0000
432 I A 0.0000
433 S A 0.0000
434 D A -0.6814
435 D A -0.4412
436 G A 0.0000
437 G A 0.0000
438 Y A -0.5591
439 S A -0.9582
440 W A 0.0000
441 A A -1.6074
442 K A -2.1771
443 M A 0.0000
444 L A 0.0000
445 E A -2.0989
446 G A -0.9255
447 P A 0.0000
448 H A 0.0000
449 Y A -0.0349
450 Y A 0.0000
451 T A 0.0793
452 I A 0.0000
453 L A 0.0000
454 D A 0.0000
455 S A 0.0000
456 G A 0.0000
457 G A 0.0000
458 I A 0.0000
459 I A 0.0000
460 V A 0.0000
461 A A 0.0000
462 I A 0.0000
463 E A -1.5847
464 H A -1.4120
465 S A -1.7603
466 N A -2.3168
467 R A -2.5575
468 P A -1.5951
469 I A 0.0000
470 N A -0.6365
471 V A 0.1229
472 I A 0.0000
473 K A -0.2075
474 F A 0.0000
475 S A 0.0000
476 T A -0.3579
477 D A -1.0234
478 E A -1.0569
479 G A 0.0000
480 Q A -1.4517
481 C A -1.2921
482 W A -0.4734
483 Q A -0.2551
484 S A 0.2013
485 Y A 0.0000
486 V A 0.5908
487 F A 0.0000
488 T A 0.0000
489 Q A -1.9821
490 E A -2.4534
491 P A -1.6176
492 I A 0.0000
493 Y A -0.7325
494 F A -0.1696
495 T A 0.2182
496 G A 0.1328
497 L A 0.2572
498 A A 0.1635
499 S A -0.1443
500 E A 0.0000
501 P A -0.8106
502 G A -1.0690
503 A A 0.0000
504 R A -1.5826
505 S A 0.0000
506 M A 0.0000
507 N A 0.0000
508 I A 0.0000
509 S A 0.0000
510 I A 0.0000
511 W A 0.0000
512 G A 0.0000
513 F A -0.5877
514 T A -1.6747
515 E A -1.8438
516 S A -0.0477
517 F A 2.1114
518 I A 2.1807
519 T A -0.1744
520 R A -2.5575
521 Q A -2.4518
522 W A -1.0785
523 V A 0.0000
524 S A 0.0000
525 Y A 0.0000
526 T A 0.0000
527 V A 0.0000
528 D A 0.0000
529 F A 0.0000
530 K A -2.4458
531 D A -2.5261
532 I A 0.0000
533 L A 0.0000
534 E A -3.0541
535 R A -2.6332
536 N A -2.4936
537 C A 0.0000
538 E A -3.6334
539 E A -3.4136
540 D A -3.2852
541 D A 0.0000
542 Y A -1.5356
543 T A -0.6983
544 T A -0.0648
545 W A 0.0787
546 L A -0.2330
547 A A 0.0000
548 H A 0.0000
549 S A -0.9679
550 T A -1.3225
551 D A -2.5457
552 P A -1.7196
553 G A -1.7795
554 D A -2.1282
555 Y A -0.1667
556 K A -0.8707
557 D A 0.0000
558 G A 0.0000
559 C A 0.2824
560 I A -0.2622
561 L A 0.0000
562 G A 0.0000
563 Y A 0.0000
564 K A -0.6048
565 E A 0.0000
566 Q A -1.3093
567 F A 0.0000
568 L A 0.0520
569 R A -0.1699
570 L A -1.0725
571 R A -1.5133
572 K A -1.6543
573 S A -0.9251
574 S A -0.9347
575 V A -0.3529
576 C A 0.0000
577 Q A -1.7867
578 N A 0.0000
579 G A -1.2487
580 R A -1.4513
581 D A -1.5831
582 Y A -0.0742
583 V A 1.4592
584 V A 0.9214
585 A A 0.0552
586 K A -1.3782
587 Q A -1.9684
588 P A -1.1559
589 S A -0.3425
590 V A 0.4694
591 C A 0.0000
592 P A -0.8453
593 C A 0.0000
594 S A -1.0174
595 L A -1.2710
596 E A -2.0124
597 D A -1.3935
598 F A 0.0000
599 L A -0.3744
600 C A 0.0652
601 D A 0.0000
602 F A 0.0000
603 G A 0.0000
604 Y A 0.0109
605 F A 0.1468
606 R A -1.1920
607 P A -1.5156
608 E A -2.5456
609 N A -2.4646
610 A A -1.6944
611 S A -1.6534
612 E A -1.6620
613 C A 0.0000
614 V A 0.0806
615 E A -0.4956
616 Q A -0.7346
617 P A -1.0212
618 E A -1.7785
619 L A 0.0000
620 K A -2.3285
621 G A -1.5125
622 H A -1.0636
623 E A -1.1207
624 L A -0.8031
625 E A -0.4233
626 F A 0.0000
627 C A 0.0000
628 L A 0.2033
629 Y A 0.8709
630 G A -0.7240
631 K A -2.3410
632 E A -3.3439
633 E A -3.2319
634 H A -2.1214
635 L A 0.0000
636 T A -1.7166
637 T A 0.0000
638 N A -0.8275
639 G A 0.0000
640 Y A 0.0000
641 R A 0.0000
642 K A -1.2664
643 I A -0.9451
644 P A 0.0000
645 G A -1.3376
646 D A 0.0000
647 K A -1.6090
648 C A 0.0000
649 Q A -1.6983
650 G A -1.2700
651 G A -1.0448
652 M A -0.7959
653 N A -1.5163
654 P A -0.9692
655 A A -0.8557
656 R A -1.4899
657 E A -1.6859
658 V A -0.0096
659 K A -1.2640
660 D A -2.1972
661 L A 0.0000
662 K A -2.0672
663 K A -2.5525
664 K A -1.7115
665 C A 0.0000
666 T A -0.6089
667 S A -0.9048
668 N A -0.6218
669 F A 1.3564
670 L A 1.1639
671 N A -0.8876
672 P A -1.1193
673 T A -1.8058
674 K A -3.0720
675 Q A -3.2544
676 N A -3.0898
677 S A -2.5706
678 K A -3.0230
679 S A -2.1570
680 N A -2.0682
681 S A -1.1554
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Laboratory of Theory of Biopolymers 2018